3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

C48H60N2O6 — CID 127035615

IUPAC3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1c(OCCCCN(C)Cc2ccccc2)cc2oc3cc(OCCCCN(C)Cc4ccccc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C48H60N2O6/c1-34(2)22-24-38-40(54-28-16-14-26-49(5)32-36-18-10-8-11-19-36)30-42-45(46(38)51)47(52)44-39(25-23-35(3)4)48(53-7)43(31-41(44)56-42)55-29-17-15-27-50(6)33-37-20-12-9-13-21-37/h8-13,18-23,30-31,51H,14-17,24-29,32-33H2,1-7H3
InChIKeyPVSJXUQVWOEDCG-UHFFFAOYSA-N
MW761.02 g/mol
LogP10.26
Rot. Bonds21

About 3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 127035615) has the molecular formula C48H60N2O6 and a molecular weight of 761.02 g/mol. Its IUPAC name is 3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
PubChem CID127035615
Molecular FormulaC48H60N2O6
Molecular Weight761.02 g/mol
Exact Mass760.45
IUPAC Name3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1c(OCCCCN(C)Cc2ccccc2)cc2oc3cc(OCCCCN(C)Cc4ccccc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C48H60N2O6/c1-34(2)22-24-38-40(54-28-16-14-26-49(5)32-36-18-10-8-11-19-36)30-42-45(46(38)51)47(52)44-39(25-23-35(3)4)48(53-7)43(31-41(44)56-42)55-29-17-15-27-50(6)33-37-20-12-9-13-21-37/h8-13,18-23,30-31,51H,14-17,24-29,32-33H2,1-7H3
InChIKeyPVSJXUQVWOEDCG-UHFFFAOYSA-N
XLogP10.26
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.02
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (CID 127035615) is 3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is COc1c(OCCCCN(C)Cc2ccccc2)cc2oc3cc(OCCCCN(C)Cc4ccccc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.
What is the InChIKey of 3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is PVSJXUQVWOEDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N2O6/c1-34(2)22-24-38-40(54-28-16-14-26-49(5)32-36-18-10-8-11-19-36)30-42-45(46(38)51)47(52)44-39(25-23-35(3)4)48(53-7)43(31-41(44)56-42)55-29-17-15-27-50(6)33-37-20-12-9-13-21-37/h8-13,18-23,30-31,51H,14-17,24-29,32-33H2,1-7H3.
What are the key properties of 3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 761.02 g/mol, XLogP of 10.26, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 127035615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).